2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H42FN9O — CID 140643793

IUPAC2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C2CCC(C3CCNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CN2)CC1
InChIInChI=1S/C22H42FN9O/c1-30-6-8-31(9-7-30)18-3-2-14(10-26-18)16-4-5-25-12-17(16)28-22(33)19-20(24)29-32-13-15(23)11-27-21(19)32/h14-21,25-27,29H,2-13,24H2,1H3,(H,28,33)
InChIKeyUSXYPBKOQPHNLI-UHFFFAOYSA-N
MW467.64 g/mol
LogP-2.36
Rot. Bonds4

About 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643793) has the molecular formula C22H42FN9O and a molecular weight of 467.64 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140643793
Molecular FormulaC22H42FN9O
Molecular Weight467.64 g/mol
Exact Mass467.35
IUPAC Name2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C2CCC(C3CCNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CN2)CC1
InChIInChI=1S/C22H42FN9O/c1-30-6-8-31(9-7-30)18-3-2-14(10-26-18)16-4-5-25-12-17(16)28-22(33)19-20(24)29-32-13-15(23)11-27-21(19)32/h14-21,25-27,29H,2-13,24H2,1H3,(H,28,33)
InChIKeyUSXYPBKOQPHNLI-UHFFFAOYSA-N
XLogP-2.36
TPSA112.96 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

2-amino-4-cyclooctyl-6-fluoro-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123248589
2-amino-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123368489
2-amino-6-fluoro-N-[1-methyl-4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129132794
2-amino-6-fluoro-N-(4-piperidin-3-ylpiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133413
2-amino-6-fluoro-N-[4-(2-methylpyrazolidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133525
2-amino-6-fluoro-N-[1-methyl-4-(1-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133546
2-amino-6-fluoro-N-[4-(1-methyl-6-oxopiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133549
N-[4-[(3aR,7aR)-2-methyl-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]piperidin-3-yl]-2-amino-6-fluoro-4-methyl-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134165
N-(1,2,3,4,4a,5,6,7,8,8a-decahydro-2,7-naphthyridin-4-yl)-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134598
2-amino-6-fluoro-N-[4-(5-methyl-1,3-diazinan-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134704
2-amino-6-fluoro-N-[1-methyl-4-(1-methyl-6-oxopiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134771
2-amino-6-fluoro-N-[4-(2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134800

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643793) is 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(C2CCC(C3CCNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CN2)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is USXYPBKOQPHNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42FN9O/c1-30-6-8-31(9-7-30)18-3-2-14(10-26-18)16-4-5-25-12-17(16)28-22(33)19-20(24)29-32-13-15(23)11-27-21(19)32/h14-21,25-27,29H,2-13,24H2,1H3,(H,28,33).
What are the key properties of 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 467.64 g/mol, XLogP of -2.36, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140643793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).